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17 Open 52 Closed
17 Open 52 Closed
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Issues list

Add new publication reference to README?
#112 opened Oct 1, 2024 by jchodera
Some calculations may converge to unstable wavefunction
#110 opened Sep 5, 2024 by tamaswells
Large DFT forces and strange geometries
#105 opened Jul 9, 2024 by jharrymoore
7
Large gradient errors in some clusters
#103 opened Apr 24, 2024 by njzjz
3
Server may have something wrong
#95 opened Feb 21, 2024 by SyntaxSmith
2
Additions for version 3
#92 opened Feb 1, 2024 by peastman
3
Explore various dataset generation strategies on simplified chemical space
#89 opened Dec 14, 2023 by jchodera
4
Metalloproteins
#87 opened Oct 31, 2023 by peastman
Pretraining dataset
#64 opened Jun 11, 2023 by peastman
2
Filename collisions on osx hfs+ filesystem bug Something isn't working
#52 opened Oct 26, 2022 by jchodera
3
SPICE does not appear in the 'machine learning' collection on QCArchive
#49 opened Sep 30, 2022 by leifjacobson
2
About 150 conformations are missing key mbis_charges
#48 opened Sep 30, 2022 by leifjacobson
3
Simulating with trained models
#45 opened Sep 28, 2022 by peastman
19
Charges are missing enhancement New feature or request
#42 opened Aug 24, 2022 by raimis
8
Add molecules that provide coverage of post-translational modifications of proteins enhancement New feature or request
#38 opened Jul 28, 2022 by jchodera
4
More data to improve accuracy enhancement New feature or request
#35 opened Jul 22, 2022 by peastman
5
Add a "How to cite" section to README? documentation Improvements or additions to documentation
#19 opened Apr 14, 2022 by jchodera
2
ProTip! Find all open issues with in progress development work with linked:pr.